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All Journal The Journal of Pure and Applied Chemistry Research Hydrogen: Jurnal Kependidikan Kimia
Afifah, Rizqi Nur
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Chemical Engineering, Chemistry & Bioengineering Chemistry Education Materials Science & Nanotechnology Medicine & Pharmacology

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Design, Synthesis, and In Silico Study of Two N-Substituted Pyrazinamide Analogs as Potential Antituberculosis Agents Zulqurnain, Muhammad; Wati, First Ambar; Nurjanah, Ana; Kavin, Layli Adha Nadira; Afifah, Rizqi Nur; Suyatno; Santoso, Mardi
The Journal of Pure and Applied Chemistry Research Vol. 14 No. 1 (2025): Edition January-April 2025
Publisher : Chemistry Department, The University of Brawijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jpacr.2025.014.01.7939

Abstract

Tuberculosis (TB) is an infectious yet often overlooked disease that remains a significant global challenge. Pyrazinamide (PZA), a key drug in the first-line TB treatment regimen, is used to reduce the duration of therapy, making it a compound of great interest for further exploration. Two pyrazine-2-carboxamide analogs have been successfully synthesized and reported, followed by an in-silico evaluation of their potency as antituberculosis agents. Yamaguchi reagent was employed as a coupling agent between pyrazine-2-carboxylic acid and corresponding amine, yielding N-(cyclohexylmethyl) pyrazine-2-carboxamide (D) and N-(4-cyclooctyl) pyrazine-2-carboxamide (E) in 60% and 55%, respectively. The molecular docking analysis of compounds (D) and (E) demonstrated lower binding energies (-7.65 and -7.37 kcal/mol, respectively), in comparison with the standard TB drugs, pyrazinamide and isoniazid. Additionally, ADME and pharmacokinetics evaluations revealed that compounds (D) and (E) meet the essential criteria for oral drug candidacy. These findings suggest that the pyrazinamide analogs (D) and (E) hold significant potential as promising antimycobacterial agents for tuberculosis therapy.
Design and In silico Study of Amides Containing Heterocyclic Nitrogen as Potent Antituberculosis Agent Wati, First Ambar; Afifah, Rizqi Nur; Wardana, Mohammad Wisnu
Hydrogen: Jurnal Kependidikan Kimia Vol. 13 No. 4 (2025): August 2025
Publisher : Universitas Pendidikan Mandalika

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33394/hjkk.v13i4.16895

Abstract

Tuberculosis (TB) remains a serious infectious disease caused by Mycobacterium tuberculosis, representing a global health concern, especially owing to the increasing incidence of resistancy, including multidrug-resistant tuberculosis (MDR-TB). Among the potential therapeutic targets for new antituberculosis agents is enoyl-acyl carrier protein (ACP) reductase (InhA), an essential enzyme in the biosynthetic pathway responsible for the formation of vital components of the M. tuberculosis cell wall. This study aims to modify the compound N-(4-fluorobenzyl)pyrazine-2-carboxamide (1) by replacing the pyrazine group with N-(4-fluorobenzyl)-1H-pyrrole-2-carboxamide (4) and N-(4-fluorobenzyl)-1H-indole-2-carboxamide (5), and to evaluate their antituberculosis activity in silico, which has not been reported previously. Molecular docking was performed against the InhA receptor (PDB ID: 4TZK) using AutoDock 4.2.6 software. Method validation was performed using a gridbox with dimensions 30 × 24 × 16 and a grid center at coordinates 10,119; 32,370; 60,728; yielding an RMSD value of 1,16 Å. The docking results indicated that the three modified compounds provided lower binding energies than the control drugs, with compound 5 showing the lowest energy (-8.48 Kcal/mol), followed by compound 4 (-7.44 Kcal/mol) and compound 1 (-7.09 Kcal/mol). Pharmacokinetic predictions indicate that all three compounds comply with Lipinski’s Rule of Five and Veber’s filter, with high gastrointestinal absorption. The study results suggest that modified compound 5 has the strongest potential as an antituberculosis drug candidate and warrants further evaluation in vitro and in vivo.
Co-Authors Kavin, Layli Adha Nadira Mardi Santoso Nurjanah, Ana SUYATNO Wardana, Mohammad Wisnu Wati, First Ambar Zulqurnain, Muhammad